(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

C9H13NO7 — CID 123537004

IUPAC(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](C(=O)O)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13NO7/c1-3(11)10-4-5(12)6(13)9(8(14)15)2-16-7(4)17-9/h4-7,12-13H,2H2,1H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
InChIKeyBTGMOFCPXWLQAU-LVAAGULDSA-N
MW247.20 g/mol
LogP-2.58
Rot. Bonds2

About (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 123537004) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID123537004
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](C(=O)O)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13NO7/c1-3(11)10-4-5(12)6(13)9(8(14)15)2-16-7(4)17-9/h4-7,12-13H,2H2,1H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
InChIKeyBTGMOFCPXWLQAU-LVAAGULDSA-N
XLogP-2.58
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1S,4S,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 170034195
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 123215610
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-[2-[2-[2-[2-(1-hydroxyethylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 155274350
N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 14308166
N-[(2S,3R,4R,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide;N-[(2S,3R,4R,5R)-4,5-dihydroxy-6,6-bis(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 158394005
N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70679361
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-6-phosphanyloxan-3-yl]acetamide
CID 141185533
N-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetamide
CID 57197157
2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide
CID 174237825
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid (CID 123537004) is (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is CC(=O)N[C@H]1[C@H]2OC[C@](C(=O)O)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is BTGMOFCPXWLQAU-LVAAGULDSA-N. The full InChI is InChI=1S/C9H13NO7/c1-3(11)10-4-5(12)6(13)9(8(14)15)2-16-7(4)17-9/h4-7,12-13H,2H2,1H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid?
(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 247.20 g/mol, XLogP of -2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 123537004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).